MMsINC Database Search


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MMsINC code: MMs00838391

Type: Ionized
Formula: C₁₈H₁₅O₆-

SMILES:

O1c2c(ccc(OCc3cc(oc3C)C(=O)[O-])c2)C(=CC1=O)CC

InChI:

InChI=1/C18H16O6/c1-3-11-7-17(19)24-15-8-13(4-5-14(11)15)22-9-12-6-16(18(20)21)23-10(12)2/h4-8H,3,9H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1588 kcal/mol

Physical Properties
Molecular Weight: 327.312 g/mol	logS: -5.72971	SlogP: 2.50932	Reactive groups: 0

Topological Properties
Globularity: 0.0166682	Sterimol/B1: 2.22551	Sterimol/B2: 2.73537	Sterimol/B3: 3.55356
Sterimol/B4: 7.29231	Sterimol/L: 17.1981

Surface and Volume Properties
Accessible surface: 578.992	Positive charged surface: 301.631	Negative charged surface: 277.361	Volume: 298.625
Hydrophobic surface: 375.875	Hydrophilic surface: 203.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00838390
CHEMDIV-ZINC00200929